Information card for entry 4331121

Structure parameters

• Formula: C38 H48 B F6 N6 O6 S2
• Calculated formula: C38 H48 B F6 N6 O6 S2
• SMILES: C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].c1n(cc[n+]1CC1CCCCC1)[B](c1ccccc1)(n1c[n+](cc1)CC1CCCCC1)[n]1cn(cc1)CC1CCCCC1
• Title of publication: Tris(carbene)borate Ligands Featuring Imidazole-2-ylidene, Benzimidazol-2-ylidene, and 1,3,4-Triazol-2-ylidene Donors. Evaluation of Donor Properties in Four-Coordinate {NiNO}10 Complexes
• Authors of publication: Salvador B. Muñoz; Wallace K. Foster; Hsiu-Jung Lin; Charles G. Margarit; Diane A. Dickie; Jeremy M. Smith
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 12660 - 12668
• a: 31.177 ± 0.0019 Å
• b: 16.271 ± 0.0009 Å
• c: 18.0874 ± 0.0009 Å
• α: 90°
• β: 105.572 ± 0.004°
• γ: 90°
• Cell volume: 8838.6 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.14
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.1523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No